Molecule card · MolClass #29427

856449

856449: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 856449Antifungal Pump Inhibitors · compound_name
MolClass ID: 29427
InChIKey: KTZNNKANCYRNTA-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(c(c1)C2(O)(CC(C)N(C)CC2(C)))Br
Standard InChI: InChI=1S/C16H24BrNO2/c1-5-20-13-6-7-15(17)14(8-13)16(19)9-12(3)18(4)10-11(16)2/h6-8,11-12,19H,5,9-10H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2CCNCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

34798-80-6#2774
Pethidine#9195
865087#28814
24802819#31461
14725144#37295
24802865#38290
14725797#38298
856032#39074
14724590#39596
24806632#39925
14721727#40519
14726278#42093
24786745#46278
24790204#48019
S 13216#80679
S 13644#80680

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.271 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.253; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 856449